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MassBank Record: CO000250

Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000250
RECORD_TITLE: Leucine_Enkephalin; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Leucine_Enkephalin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H37N5O7
CH$EXACT_MASS: 555.26930
CH$SMILES: [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
CH$IUPAC: InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
CH$LINK: PUBCHEM CID:3903
CH$LINK: INCHIKEY URLZCHNOLZSCCA-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 556.27724
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0900000000-d391626c7c38379d765e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  86.0966 572.771 57
  87.0553 173.006 17
  91.0546 689.675 69
  103.0546 172.419 17
  115.0507 223.087 22
  119.0495 846.527 85
  120.0808 10000 999
  132.0883 288.442 29
  136.0756 8054.046 805
  147.0451 186.665 19
  148.0759 1325.452 132
  165.1027 114.701 11
  176.0715 107.608 11
  177.1028 717.873 72
  193.0973 957.262 96
  221.092 1014.833 101
//

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